3,4-Divanillyltetrahydrofuran , CAS No.34730-78-4

CAS: 34730-78-4 Cat. No.: D668121 Molecular Weight: 344.4 PubChem CID: 182210

Synonyms

3,4-divanillyltetrahydrofuran | 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol | SCUTELLAREIN TETRAMETHYLETHER(RG) | 3,4-Divanilyletrahydrofuran | 3,4-divanillyl tetrahydrofuran | Creosol, alpha,alpha'-(tetrahydro-3,4-furandi

Storage

Room temperature

Specifications

Synonyms

3, 4-divanillyltetrahydrofuran | 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol | SCUTELLAREIN TETRAMETHYLETHER(RG) | 3, 4-Divanilyletrahydrofuran | 3, 4-divanillyl tetrahydrofuran | Creosol, alpha, alpha'-(tetrahydro-3, 4-furandi

Storage

Room temperature

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O
• IUPAC Name: 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol
• InChIKey: ROGUIJKVZZROIQ-UHFFFAOYSA-N
• INCHI: 1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
• Isomeric SMILES: COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O
• PubChem CID: 182210
• Molecular Weight: 344.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Furanoid lignans
      • Subclass Tetrahydrofuran lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: Not available
• Direct Parent: 9,9'-epoxylignans
• Alternative Parents: Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 9,9p-epoxylignan - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Tetrahydrofuran - Oxacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SHBG Tchem Sex hormone-binding globulin (1 Activities)

Discover Target: SHBG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 344.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 344.162 Da
• Monoisotopic Mass: 344.162 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1